#------------------------------------------------------------------------------
#$Date: 2025-08-19 17:49:58 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301806 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/23/77/2237706.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2237706
loop_
_publ_author_name
'Zhao, Dan'
'Li, Fei Fei'
'Liang, Peng'
'Ren, Jun-Ran'
'Qiu, Shen'
_publ_section_title
;
 Poly[μ-aqua-aqua-μ₄-naphthalene-1,8-dicarboxylato-barium]: a layer
 structure
;
_journal_coeditor_code           SU2556
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m219
_journal_page_last               m220
_journal_paper_doi               10.1107/S1600536813006259
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Ba (C12 H6 O4) (H2 O)2]'
_chemical_formula_moiety         'C12 H8 Ba O5'
_chemical_formula_sum            'C12 H8 Ba O5'
_chemical_formula_weight         369.52
_chemical_name_systematic
;
Poly[μ-aqua-aqua-μ₄-naphthalene-1,8-dicarboxylato-barium]
;
_space_group_IT_number           73
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2b 2c'
_symmetry_space_group_name_H-M   'I b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.9643(11)
_cell_length_b                   30.539(6)
_cell_length_c                   8.9625(12)
_cell_measurement_reflns_used    2836
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.05
_cell_measurement_theta_min      2.67
_cell_volume                     2453.6(7)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7968
_diffrn_reflns_theta_full        28.39
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    3.246
_exptl_absorpt_correction_T_max  0.8545
_exptl_absorpt_correction_T_min  0.5629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.001
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.569
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         1511
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0193
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0197P)²+0.1976P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0419
_refine_ls_wR_factor_ref         0.0433
_reflns_number_gt                1344
_reflns_number_total             1511
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su2556.cif
_cod_data_source_block           I
_cod_database_code               2237706
_cod_database_fobs_code          2237706
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z'
'x, -y, -z+1/2'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'x+1/2, -y+1/2, -z+1'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z'
'-x, y, z-1/2'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'-x+1/2, y+1/2, z'
'x, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Ba Ba1 0.61452(2) 0.0000 0.2500 0.02892(7) Uani d S 1 2
O O1 0.4190(2) 0.05878(6) 0.5240(3) 0.0360(5) Uani d . 1 1
C C1 0.3754(3) 0.07360(9) 0.4035(4) 0.0236(6) Uani d . 1 1
O O2 0.3671(2) 0.05119(7) 0.2858(2) 0.0341(5) Uani d . 1 1
C C2 0.3410(3) 0.12190(9) 0.3935(3) 0.0253(6) Uani d . 1 1
O O3 0.7500 -0.04396(9) 0.0000 0.0418(8) Uani d S 1 2
H H3 0.7197 -0.0594 -0.0742 0.050 Uiso d R 1 1
C C3 0.2500 0.14342(12) 0.5000 0.0239(8) Uani d S 1 2
C C4 0.2500 0.19041(12) 0.5000 0.0324(10) Uani d S 1 2
C C5 0.3323(4) 0.21277(11) 0.3902(5) 0.0486(10) Uani d . 1 1
H H5 0.3325 0.2432 0.3899 0.058 Uiso calc R 1 1
C C6 0.4105(4) 0.19121(11) 0.2860(4) 0.0527(10) Uani d . 1 1
H H6 0.4610 0.2067 0.2123 0.063 Uiso calc R 1 1
C C7 0.4163(4) 0.14507(10) 0.2877(3) 0.0386(8) Uani d . 1 1
H H7 0.4720 0.1303 0.2160 0.046 Uiso calc R 1 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 Ba1 O1 11_655 9_656 167.34(9)
O1 Ba1 O2 11_655 3 101.55(6)
O1 Ba1 O2 9_656 3 67.71(6)
O1 Ba1 O2 11_655 . 67.71(6)
O1 Ba1 O2 9_656 . 101.55(6)
O2 Ba1 O2 3 . 71.48(8)
O1 Ba1 O2 11_655 14 68.40(6)
O1 Ba1 O2 9_656 14 123.25(6)
O2 Ba1 O2 3 14 166.59(9)
O2 Ba1 O2 . 14 110.74(7)
O1 Ba1 O2 11_655 12_655 123.25(6)
O1 Ba1 O2 9_656 12_655 68.40(6)
O2 Ba1 O2 3 12_655 110.74(7)
O2 Ba1 O2 . 12_655 166.59(9)
O2 Ba1 O2 14 12_655 70.35(8)
O1 Ba1 O3 11_655 6_645 108.54(7)
O1 Ba1 O3 9_656 6_645 77.00(7)
O2 Ba1 O3 3 6_645 134.45(5)
O2 Ba1 O3 . 6_645 89.09(5)
O2 Ba1 O3 14 6_645 58.83(5)
O2 Ba1 O3 12_655 6_645 80.11(6)
O1 Ba1 O3 11_655 . 77.00(7)
O1 Ba1 O3 9_656 . 108.54(7)
O2 Ba1 O3 3 . 89.09(5)
O2 Ba1 O3 . . 134.45(5)
O2 Ba1 O3 14 . 80.11(6)
O2 Ba1 O3 12_655 . 58.83(5)
O3 Ba1 O3 6_645 . 130.13(3)
O1 Ba1 C1 11_655 3 93.75(7)
O1 Ba1 C1 9_656 3 78.20(7)
O2 Ba1 C1 3 3 20.22(6)
O2 Ba1 C1 . 3 85.06(6)
O2 Ba1 C1 14 3 147.38(7)
O2 Ba1 C1 12_655 3 100.91(6)
O3 Ba1 C1 6_645 3 152.80(6)
O3 Ba1 C1 . 3 69.07(6)
O1 Ba1 C1 11_655 . 78.20(7)
O1 Ba1 C1 9_656 . 93.75(7)
O2 Ba1 C1 3 . 85.06(6)
O2 Ba1 C1 . . 20.22(6)
O2 Ba1 C1 14 . 100.91(6)
O2 Ba1 C1 12_655 . 147.38(7)
O3 Ba1 C1 6_645 . 69.07(6)
O3 Ba1 C1 . . 152.80(6)
C1 Ba1 C1 3 . 101.74(9)
O1 Ba1 Ba1 11_655 14_455 83.67(4)
O1 Ba1 Ba1 9_656 14_455 83.67(4)
O2 Ba1 Ba1 3 14_455 35.74(4)
O2 Ba1 Ba1 . 14_455 35.74(4)
O2 Ba1 Ba1 14 14_455 144.82(4)
O2 Ba1 Ba1 12_655 14_455 144.82(4)
O3 Ba1 Ba1 6_645 14_455 114.937(13)
O3 Ba1 Ba1 . 14_455 114.937(13)
C1 Ba1 Ba1 3 14_455 50.87(4)
C1 Ba1 Ba1 . 14_455 50.87(4)
O1 Ba1 Ba1 11_655 14 96.33(4)
O1 Ba1 Ba1 9_656 14 96.33(4)
O2 Ba1 Ba1 3 14 144.26(4)
O2 Ba1 Ba1 . 14 144.26(4)
O2 Ba1 Ba1 14 14 35.18(4)
O2 Ba1 Ba1 12_655 14 35.18(4)
O3 Ba1 Ba1 6_645 14 65.063(13)
O3 Ba1 Ba1 . 14 65.063(13)
C1 Ba1 Ba1 3 14 129.13(4)
C1 Ba1 Ba1 . 14 129.13(4)
Ba1 Ba1 Ba1 14_455 14 180.0
C1 O1 Ba1 . 9_656 149.05(19)
O1 C1 O2 . . 123.5(3)
O1 C1 C2 . . 118.3(3)
O2 C1 C2 . . 118.0(3)
O1 C1 Ba1 . . 84.93(16)
O2 C1 Ba1 . . 48.58(13)
C2 C1 Ba1 . . 138.71(18)
C1 O2 Ba1 . . 111.20(16)
C1 O2 Ba1 . 14_455 116.85(16)
Ba1 O2 Ba1 . 14_455 109.08(7)
C7 C2 C3 . . 120.9(3)
C7 C2 C1 . . 116.6(3)
C3 C2 C1 . . 122.1(3)
Ba1 O3 Ba1 6_644 . 124.44(10)
Ba1 O3 H3 6_644 . 77.7
Ba1 O3 H3 . . 136.4
C2 C3 C2 . 4_556 124.8(3)
C2 C3 C4 . . 117.62(17)
C2 C3 C4 4_556 . 117.62(17)
C5 C4 C5 4_556 . 121.9(4)
C5 C4 C3 4_556 . 119.0(2)
C5 C4 C3 . . 119.0(2)
C6 C5 C4 . . 121.6(3)
C6 C5 H5 . . 119.2
C4 C5 H5 . . 119.2
C5 C6 C7 . . 120.2(3)
C5 C6 H6 . . 119.9
C7 C6 H6 . . 119.9
C2 C7 C6 . . 120.5(3)
C2 C7 H7 . . 119.7
C6 C7 H7 . . 119.7
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Ba1 O1 11_655 2.723(2)
Ba1 O1 9_656 2.723(2)
Ba1 O2 3 2.7324(19)
Ba1 O2 . 2.7324(19)
Ba1 O2 14 2.7703(19)
Ba1 O2 12_655 2.7703(19)
Ba1 O3 6_645 2.8806(14)
Ba1 O3 . 2.8806(14)
O1 C1 . 1.234(4)
O1 Ba1 9_656 2.723(2)
C1 O2 . 1.259(4)
C1 C2 . 1.509(4)
O2 Ba1 14_455 2.7703(19)
C2 C7 . 1.362(4)
C2 C3 . 1.417(3)
O3 Ba1 6_644 2.8806(14)
O3 H3 . 0.8587
C3 C2 4_556 1.417(3)
C3 C4 . 1.435(5)
C4 C5 4_556 1.407(4)
C4 C5 . 1.407(4)
C5 C6 . 1.341(5)
C5 H5 . 0.9300
C6 C7 . 1.410(4)
C6 H6 . 0.9300
C7 H7 . 0.9300
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O3 H3 O2 9_655 0.86 2.07 2.777(2) 140
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139085412
